1-[(4-propan-2-yloxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea

C17H20N4OS — CID 6883061

IUPAC1-[(4-propan-2-yloxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea
SMILESCC(C)Oc1ccc(CNC(=S)N/N=C/c2cccnc2)cc1
InChIInChI=1S/C17H20N4OS/c1-13(2)22-16-7-5-14(6-8-16)11-19-17(23)21-20-12-15-4-3-9-18-10-15/h3-10,12-13H,11H2,1-2H3,(H2,19,21,23)/b20-12+
InChIKeyXIIGCTAOANXTKS-UDWIEESQSA-N
MW328.44 g/mol
LogP2.87
Rot. Bonds6

About 1-[(4-propan-2-yloxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea

1-[(4-propan-2-yloxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea (PubChem CID 6883061) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[(4-propan-2-yloxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-[(4-propan-2-yloxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea
PubChem CID6883061
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name1-[(4-propan-2-yloxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea
SMILESCC(C)Oc1ccc(CNC(=S)N/N=C/c2cccnc2)cc1
InChIInChI=1S/C17H20N4OS/c1-13(2)22-16-7-5-14(6-8-16)11-19-17(23)21-20-12-15-4-3-9-18-10-15/h3-10,12-13H,11H2,1-2H3,(H2,19,21,23)/b20-12+
InChIKeyXIIGCTAOANXTKS-UDWIEESQSA-N
XLogP2.87
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-propan-2-yloxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea?
The IUPAC name of 1-[(4-propan-2-yloxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea (CID 6883061) is 1-[(4-propan-2-yloxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-[(4-propan-2-yloxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea?
The canonical SMILES for 1-[(4-propan-2-yloxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea is CC(C)Oc1ccc(CNC(=S)N/N=C/c2cccnc2)cc1.
What is the InChIKey of 1-[(4-propan-2-yloxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea?
The InChIKey is XIIGCTAOANXTKS-UDWIEESQSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-13(2)22-16-7-5-14(6-8-16)11-19-17(23)21-20-12-15-4-3-9-18-10-15/h3-10,12-13H,11H2,1-2H3,(H2,19,21,23)/b20-12+.
What are the key properties of 1-[(4-propan-2-yloxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea?
1-[(4-propan-2-yloxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea has a molecular weight of 328.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-propan-2-yloxyphenyl)methyl]-3-[(E)-pyridin-3-ylmethylideneamino]thiourea is sourced from PubChem (CID 6883061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).